CID 44583310

C39H29F2NO2 — CID 44583310

IUPAC—
SMILESO=C1c2cccc3cccc(c23)[C@]12N[C@@H](c1ccccc1)[C@H](c1ccc(F)cc1)[C@]21CCC/C(=C\c2ccc(F)cc2)C1=O
InChIInChI=1S/C39H29F2NO2/c40-29-18-14-24(15-19-29)23-28-11-6-22-38(36(28)43)34(26-16-20-30(41)21-17-26)35(27-7-2-1-3-8-27)42-39(38)32-13-5-10-25-9-4-12-31(33(25)32)37(39)44/h1-5,7-10,12-21,23,34-35,42H,6,11,22H2/b28-23+/t34-,35-,38-,39-/m0/s1
InChIKeySRLAZVAJADSVCJ-SAOSFIDQSA-N
MW581.66 g/mol
LogP8.46
Rot. Bonds3

About CID 44583310

CID 44583310 (PubChem CID 44583310) has the molecular formula C39H29F2NO2 and a molecular weight of 581.66 g/mol.

Molecular Properties

Compound NameCID 44583310
PubChem CID44583310
Molecular FormulaC39H29F2NO2
Molecular Weight581.66 g/mol
Exact Mass581.22
IUPAC Name—
SMILESO=C1c2cccc3cccc(c23)[C@]12N[C@@H](c1ccccc1)[C@H](c1ccc(F)cc1)[C@]21CCC/C(=C\c2ccc(F)cc2)C1=O
InChIInChI=1S/C39H29F2NO2/c40-29-18-14-24(15-19-29)23-28-11-6-22-38(36(28)43)34(26-16-20-30(41)21-17-26)35(27-7-2-1-3-8-27)42-39(38)32-13-5-10-25-9-4-12-31(33(25)32)37(39)44/h1-5,7-10,12-21,23,34-35,42H,6,11,22H2/b28-23+/t34-,35-,38-,39-/m0/s1
InChIKeySRLAZVAJADSVCJ-SAOSFIDQSA-N
XLogP8.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 44583310?
The IUPAC name of CID 44583310 (CID 44583310) is not available.
What is the SMILES notation for CID 44583310?
The canonical SMILES for CID 44583310 is O=C1c2cccc3cccc(c23)[C@]12N[C@@H](c1ccccc1)[C@H](c1ccc(F)cc1)[C@]21CCC/C(=C\c2ccc(F)cc2)C1=O.
What is the InChIKey of CID 44583310?
The InChIKey is SRLAZVAJADSVCJ-SAOSFIDQSA-N. The full InChI is InChI=1S/C39H29F2NO2/c40-29-18-14-24(15-19-29)23-28-11-6-22-38(36(28)43)34(26-16-20-30(41)21-17-26)35(27-7-2-1-3-8-27)42-39(38)32-13-5-10-25-9-4-12-31(33(25)32)37(39)44/h1-5,7-10,12-21,23,34-35,42H,6,11,22H2/b28-23+/t34-,35-,38-,39-/m0/s1.
What are the key properties of CID 44583310?
CID 44583310 has a molecular weight of 581.66 g/mol, XLogP of 8.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44583310 is sourced from PubChem (CID 44583310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).